[3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid

C12H21O9P — CID 167299151

IUPAC[3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid
SMILESCP(=O)(O)OC1C(O)C(CO)OC(OCC23CC2(O)C3)C1O
InChIInChI=1S/C12H21O9P/c1-22(17,18)21-9-7(14)6(2-13)20-10(8(9)15)19-5-11-3-12(11,16)4-11/h6-10,13-16H,2-5H2,1H3,(H,17,18)
InChIKeyNOTSZHVMBVSSBS-UHFFFAOYSA-N
MW340.27 g/mol
LogP-1.83
Rot. Bonds6

About [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid

[3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid (PubChem CID 167299151) has the molecular formula C12H21O9P and a molecular weight of 340.27 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid
PubChem CID167299151
Molecular FormulaC12H21O9P
Molecular Weight340.27 g/mol
Exact Mass340.09
IUPAC Name[3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid
SMILESCP(=O)(O)OC1C(O)C(CO)OC(OCC23CC2(O)C3)C1O
InChIInChI=1S/C12H21O9P/c1-22(17,18)21-9-7(14)6(2-13)20-10(8(9)15)19-5-11-3-12(11,16)4-11/h6-10,13-16H,2-5H2,1H3,(H,17,18)
InChIKeyNOTSZHVMBVSSBS-UHFFFAOYSA-N
XLogP-1.83
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 5-1.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid
CID 169069392
azanium 2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxyethoxy-methylphosphinate
CID 118712214
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl] [(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen phosphate
CID 53242805
[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58434201
[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 67794900
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 12773693
[(3R,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 69108412
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-ethylphosphinic acid
CID 11492451
[(2S,3R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 58860456
[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-ethylphosphinic acid
CID 90691668
[(2R,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 93126123

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid?
The IUPAC name of [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid (CID 167299151) is [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid?
The canonical SMILES for [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid is CP(=O)(O)OC1C(O)C(CO)OC(OCC23CC2(O)C3)C1O.
What is the InChIKey of [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid?
The InChIKey is NOTSZHVMBVSSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O9P/c1-22(17,18)21-9-7(14)6(2-13)20-10(8(9)15)19-5-11-3-12(11,16)4-11/h6-10,13-16H,2-5H2,1H3,(H,17,18).
What are the key properties of [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid?
[3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid has a molecular weight of 340.27 g/mol, XLogP of -1.83, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-[(3-hydroxy-1-bicyclo[1.1.0]butanyl)methoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 167299151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).